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NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

Performance Study of GPU-based Joins

Efficiently Processing Large Relational Joins on GPUs

GenVectorX: A performance-portable SYCL library for Lorentz Vectors operations

GenVectorX: A performance-portable SYCL library for Lorentz Vectors operations

bib boi: Tools to help with LaTeX paper writing

Compiler-centric across-stack deep learning acceleration

Kernel Tuner

Testing and Mutation Testing for GPU Kernels

CuPBoP-AMD: Extending CUDA to AMD Platforms

CuPBoP-AMD: Extending CUDA to AMD Platforms

gossip: Efficient Communication Primitives for Multi-GPU Systems

Accelerating bioinformatics applications on CUDA-enabled multi-GPU systems

GT4Py: GridTools for Python

GT4Py: High Performance Stencils for Weather and Climate Applications using Python

miniBUDE: A BUDE virtual-screening benchmark, in many programming models

Evaluation of FPGA-based high performance computing platforms

AUCMEDI: a framework for Automated Classification of Medical Images

Frameworks in Medical Image Analysis with Deep Neural Networks

Creating a Dataset for High-Performance Computing Code Translation using LLMs: A Bridge Between OpenMP Fortran and C+

Creating a Dataset for High-Performance Computing Code Translation using LLMs: A Bridge Between OpenMP Fortran and C+

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